Efficient configuration selection scheme for vibrational second-order perturbation theory.
Efficient configuration selection scheme for vibrational second-order perturbation theory.
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DOI：
10.1063/1.2748774
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发表时间：
2007-07
期刊：
影响因子：
--
通讯作者：
K. Yagi;S. Hirata;K. Hirao
中科院分区：
文献类型：
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作者：
K. Yagi;S. Hirata;K. Hirao
提出了一种振动二阶 Moller-Plesset 微扰理论的快速算法，能够大幅减少计算中需要求和的振动自洽场 (VSCF) 配置的数量。通过假设参考 VSCF 波函数可以很好地近似谐振子波函数并且五阶和高阶非谐波可以忽略不计，可以先验地识别重要的配置。所提出的方案将甲醛、乙烯和呋喃的VSCF配置数量减少了100多倍，计算频率误差不超过几cm(-1)。
A fast algorithm of vibrational second-order Moller-Plesset perturbation theory is proposed, enabling a substantial reduction in the number of vibrational self-consistent-field (VSCF) configurations that need to be summed in the calculations. Important configurations are identified a priori by assuming that a reference VSCF wave function is approximated well by harmonic oscillator wave functions and that fifth- and higher-order anharmonicities are negligible. The proposed scheme has reduced the number of VSCF configurations by more than 100 times for formaldehyde, ethylene, and furazan with an error in computed frequencies being not more than a few cm(-1).